Structure and Electronic Spectrum of Linear Carbon Chain PC_(2n)P Studied with DFT

应用密度泛函理论,在B3LYP/6-31G**和B3LYP/6-311G**水平上优化得到了线型簇合物PC2nP(n=1-10)的基态平衡几何构型,计算了它们的谐振动频率.在基态平衡构型下,利用含时密度泛函理论,计算得到了簇合物PC2nP(n=1-10)的垂直激发能和相应的振子强度,导出了激发能与体系大小n的解析关系式.The geometries and the vibrational frequencies of linear carbon chain PC_ 2nP (n=1-10) were investigated by density functional theory(DFT) at the B3LYP/6-31G ** and B3LYP/6-311G ** levels. Time-dependent density functional theory (TD-DFT) was employed to calculate the vertical transition energies and oscillator strengths. On the basis of present calculations, the explicit expressions for the size dependence of the excitation energy in linear carbon chain was suggested.ThisresearchwassupportedbyStateKeyLaboratoryforPhysicalChemistryofSolidSurfaces(XiamenUniversity)(200306),andNaturalScienceFoundationofChina(20173042,20233020)

Academic Pursuits and Professional Spirits of University President: An Interview with Professor Yang Deguang in His Fiftieth Anniversary of Teaching

2015年6月20日,在上海师范大学召开了“杨德广教授从教50周年学术研讨会“。来自全国各地的专家、学者100余人出席了会议。潘懋元、瞿振元、张应强、张伟江等对杨德广教授富有创新性、批判性的教育学术理念,具有开拓性、敢于担当的职业奉献精神,给予了高度评价。The Academic Conference in Celebration of Professor Yang Deguang's Fiftieth Anniversary of Teaching was held in Shanghai Normal University on June 20 th,2015.More than 100 experts and scholars from all over China had participated.Prof.Pan Maoyuan,Prof.Qu Zhenyuan,Prof.Zhang Yingqiang,Prof.Zhang Weijiang,etc.had all highly praised Professor Yang Deguang for his innovative and critical educational ideals,pioneering and responsible spirits for professional devotion